[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate

C38H59N4O9P — CID 174083286

About [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate

[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate (PubChem CID 174083286) has the molecular formula C38H59N4O9P and a molecular weight of 746.88 g/mol. Its IUPAC name is [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
• PubChem CID: 174083286
• Molecular Formula: C38H59N4O9P
• Molecular Weight: 746.88 g/mol
• Exact Mass: 746.40
• IUPAC Name: [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@H]1[C@]2(O)[C@@H](O)[C@@H](c3ccc4c(N)ncnn34)O[C@]12C)OCc1ccccc1
• InChI: InChI=1S/C38H59N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-47-26-30(48-25-29-20-17-16-18-21-29)27-49-52(45,46)51-36-37(2)38(36,44)34(43)33(50-37)31-22-23-32-35(39)40-28-41-42(31)32/h16-18,20-23,28,30,33-34,36,43-44H,3-15,19,24-27H2,1-2H3,(H,45,46)(H2,39,40,41)/t30-,33+,34-,36+,37+,38+/m0/s1
• InChIKey: CZGYLPCJIAYPFN-LFXNGHBBSA-N
• XLogP: 6.83
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.88
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?

The IUPAC name of [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate (CID 174083286) is [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?

The canonical SMILES for [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@H]1[C@]2(O)[C@@H](O)[C@@H](c3ccc4c(N)ncnn34)O[C@]12C)OCc1ccccc1.

What is the InChIKey of [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?

The InChIKey is CZGYLPCJIAYPFN-LFXNGHBBSA-N. The full InChI is InChI=1S/C38H59N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-47-26-30(48-25-29-20-17-16-18-21-29)27-49-52(45,46)51-36-37(2)38(36,44)34(43)33(50-37)31-22-23-32-35(39)40-28-41-42(31)32/h16-18,20-23,28,30,33-34,36,43-44H,3-15,19,24-27H2,1-2H3,(H,45,46)(H2,39,40,41)/t30-,33+,34-,36+,37+,38+/m0/s1.

What are the key properties of [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?

[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate has a molecular weight of 746.88 g/mol, XLogP of 6.83, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate is sourced from PubChem (CID 174083286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).